(2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

C19H19FN2O6S — CID 55319698

IUPAC(2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H19FN2O6S/c20-16-6-2-4-8-18(16)29(26,27)21-11-9-14(10-12-21)19(23)28-13-15-5-1-3-7-17(15)22(24)25/h1-8,14H,9-13H2
InChIKeyGBXFFBFGASDKNE-UHFFFAOYSA-N
MW422.43 g/mol
LogP2.88
Rot. Bonds6

About (2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

(2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55319698) has the molecular formula C19H19FN2O6S and a molecular weight of 422.43 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55319698
Molecular FormulaC19H19FN2O6S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name(2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H19FN2O6S/c20-16-6-2-4-8-18(16)29(26,27)21-11-9-14(10-12-21)19(23)28-13-15-5-1-3-7-17(15)22(24)25/h1-8,14H,9-13H2
InChIKeyGBXFFBFGASDKNE-UHFFFAOYSA-N
XLogP2.88
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 86827180
[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55400201
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27382976
1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7028127
(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26097310
(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739799
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
CID 69299969
N-(1-amino-2-cyclopropylpropan-2-yl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 119573293
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 16600938
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420117

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 55319698) is (2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(OCc1ccccc1[N+](=O)[O-])C1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of (2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is GBXFFBFGASDKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O6S/c20-16-6-2-4-8-18(16)29(26,27)21-11-9-14(10-12-21)19(23)28-13-15-5-1-3-7-17(15)22(24)25/h1-8,14H,9-13H2.
What are the key properties of (2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
(2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 422.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55319698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).